1-(1,3-benzodioxol-5-yl)-3-[3-tert-butyl-1-[3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]urea

C23H26N4O4 — CID 58851662

IUPAC1-(1,3-benzodioxol-5-yl)-3-[3-tert-butyl-1-[3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc3c(c2)OCO3)n(-c2cccc(CCO)c2)n1
InChIInChI=1S/C23H26N4O4/c1-23(2,3)20-13-21(27(26-20)17-6-4-5-15(11-17)9-10-28)25-22(29)24-16-7-8-18-19(12-16)31-14-30-18/h4-8,11-13,28H,9-10,14H2,1-3H3,(H2,24,25,29)
InChIKeyDOPPATIWCJOVGV-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.08
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-[3-tert-butyl-1-[3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]urea

1-(1,3-benzodioxol-5-yl)-3-[3-tert-butyl-1-[3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]urea (PubChem CID 58851662) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[3-tert-butyl-1-[3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[3-tert-butyl-1-[3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]urea
PubChem CID58851662
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[3-tert-butyl-1-[3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc3c(c2)OCO3)n(-c2cccc(CCO)c2)n1
InChIInChI=1S/C23H26N4O4/c1-23(2,3)20-13-21(27(26-20)17-6-4-5-15(11-17)9-10-28)25-22(29)24-16-7-8-18-19(12-16)31-14-30-18/h4-8,11-13,28H,9-10,14H2,1-3H3,(H2,24,25,29)
InChIKeyDOPPATIWCJOVGV-UHFFFAOYSA-N
XLogP4.08
TPSA97.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[3-[3-tert-butyl-5-[(4-methoxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate
CID 58842857
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CID 143256519
3-[3-[3-tert-butyl-5-[(2,6-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoic acid
CID 18449885
N'-[[3-[3-tert-butyl-5-[(4-methylphenyl)carbamoylamino]pyrazol-1-yl]phenyl]methyl]-N,N'-dimethyloxamide;formaldehyde
CID 143177004
1-[3-tert-butyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(2,3-difluorophenyl)urea
CID 58851702
1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(2-hydroxyethyl)urea
CID 48741757
1-[3-tert-butyl-1-[3-(2-hydroxypropyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 69338647
2-[3-[3-tert-butyl-5-[[2-ethyl-3-[(Z)-prop-1-enyl]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]acetamide
CID 142921294
tert-butyl N-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]carbamate
CID 101043408
1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 18449847
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methyl]phenyl]urea
CID 68824248

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[3-tert-butyl-1-[3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[3-tert-butyl-1-[3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]urea (CID 58851662) is 1-(1,3-benzodioxol-5-yl)-3-[3-tert-butyl-1-[3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[3-tert-butyl-1-[3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[3-tert-butyl-1-[3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc3c(c2)OCO3)n(-c2cccc(CCO)c2)n1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[3-tert-butyl-1-[3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]urea?
The InChIKey is DOPPATIWCJOVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-23(2,3)20-13-21(27(26-20)17-6-4-5-15(11-17)9-10-28)25-22(29)24-16-7-8-18-19(12-16)31-14-30-18/h4-8,11-13,28H,9-10,14H2,1-3H3,(H2,24,25,29).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[3-tert-butyl-1-[3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]urea?
1-(1,3-benzodioxol-5-yl)-3-[3-tert-butyl-1-[3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]urea has a molecular weight of 422.49 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[3-tert-butyl-1-[3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]urea is sourced from PubChem (CID 58851662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).